[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate

C20H29N3O6S — CID 2999938

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H29N3O6S/c1-13(17(24)23-20(27)21-14-7-4-3-5-8-14)29-19(26)15(10-12-30-2)22-18(25)16-9-6-11-28-16/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyMHFRRFRASORURA-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.22
Rot. Bonds9

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate (PubChem CID 2999938) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
PubChem CID2999938
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1
InChIInChI=1S/C20H29N3O6S/c1-13(17(24)23-20(27)21-14-7-4-3-5-8-14)29-19(26)15(10-12-30-2)22-18(25)16-9-6-11-28-16/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3,(H,22,25)(H2,21,23,24,27)
InChIKeyMHFRRFRASORURA-UHFFFAOYSA-N
XLogP2.22
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate (CID 2999938) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccco1)C(=O)OC(C)C(=O)NC(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is MHFRRFRASORURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6S/c1-13(17(24)23-20(27)21-14-7-4-3-5-8-14)29-19(26)15(10-12-30-2)22-18(25)16-9-6-11-28-16/h6,9,11,13-15H,3-5,7-8,10,12H2,1-2H3,(H,22,25)(H2,21,23,24,27).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 439.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-carbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 2999938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).